N-(5-formyl-2-methylphenyl)acetamide

• ChemBase ID: 815638
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: CC(=O)Nc1c(ccc(c1)C=O)C
• Canonical SMILES: O=Cc1ccc(c(c1)NC(=O)C)C
• InChI: InChI=1S/C10H11NO2/c1-7-3-4-9(6-12)5-10(7)11-8(2)13/h3-6H,1-2H3,(H,11,13)
• InChIKey: ZXYUIFVPXYYAAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-formyl-2-methylphenyl)acetamide
• IUPAC Traditional name: N-(5-formyl-2-methylphenyl)acetamide
• Synonyms: N-(5-formyl-2-methylphenyl)acetamide

Database IDs

• CAS Number: 63913-25-7

CALCULATED PROPERTIES

• Acid pKa: 14.190559
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4368799
• LogD (pH = 7.4): 1.4368799
• Log P: 1.4368799
• Molar Refractivity: 52.5462 cm^3
• Polarizability: 18.867203 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%